Molecule card · MolClass #21532

3114

3114: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21532
InChIKey: UBBAAVPYXDEHOX-ZWKOTPCHSA-N
Canonical SMILES: CC(=O)N3CC(NC(=O)c1ccc(cc1)N2C=CC=CC2(=O))C(C3)NC(=O)c4ccc(Cl)s4
Standard InChI: InChI=1S/C23H21ClN4O4S/c1-14(29)27-12-17(18(13-27)26-23(32)19-9-10-20(24)33-19)25-22(31)15-5-7-16(8-6-15)28-11-3-2-4-21(28)30/h2-11,17-18H,12-13H2,1H3,(H,25,31)(H,26,32)/t17-,18+/m0/s1
Stored Murcko scaffold: [N]1CC(N[CH]c2sccc2)C(N[CH]c3ccc(cc3)N4C=CC=C[CH]4)C1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

5050#23366

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.957 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.032; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3114